Information card for entry 4038949

Structure parameters

• Chemical name: 10,10'-spirobi[[1,2,5]thiadiazolo[3',4':6,7] fluoreno[2,3-c][1,2,5]thiadiazole]
• Formula: C25 H8 N8 S4
• Calculated formula: C25 H8 N8 S4
• SMILES: s1nc2cc3C4(c5c(c3cc2n1)cc1nsnc1c5)c1cc2nsnc2cc1c1cc2nsnc2cc41
• Title of publication: Molecular Organization of 2,1,3-Benzothiadiazoles in the Solid State.
• Authors of publication: Langis-Barsetti, Sophie; Maris, Thierry; Wuest, James D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Pages of publication: 5034 - 5045
• a: 13.1602 ± 0.0007 Å
• b: 12.283 ± 0.0006 Å
• c: 14.3308 ± 0.0007 Å
• α: 90°
• β: 111.651 ± 0.002°
• γ: 90°
• Cell volume: 2153.09 ± 0.19 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No